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	hartrees
Energy at 0K	-359.652372
Energy at 298.15K	-359.660234
HF Energy	-359.652372
Nuclear repulsion energy	250.978166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3007	16.54
2	A'	3057	2955	11.13
3	A'	3045	2943	12.17
4	A'	1713	1656	416.97
5	A'	1522	1472	3.44
6	A'	1500	1450	5.88
7	A'	1422	1375	0.32
8	A'	1403	1356	19.11
9	A'	1318	1274	251.26
10	A'	1141	1103	11.13
11	A'	1027	993	49.77
12	A'	920	890	47.05
13	A'	873	843	238.69
14	A'	705	682	37.82
15	A'	568	549	1.12
16	A'	372	360	0.18
17	A'	224	216	0.54
18	A"	3124	3020	29.44
19	A"	3097	2993	2.46
20	A"	1486	1437	6.94
21	A"	1292	1249	0.74
22	A"	1180	1140	3.77
23	A"	826	798	0.11
24	A"	780	754	14.77
25	A"	251	242	0.46
26	A"	129	125	0.92
27	A"	79	76	0.42

Atom	x (Å)	y (Å)	z (Å)
N1	1.112	-0.314	0.000
O2	0.000	0.561	0.000
O3	2.159	0.266	0.000
O4	0.887	-1.499	0.000
C5	-1.284	-0.110	0.000
C6	-2.325	0.990	0.000
H7	-1.356	-0.741	0.885
H8	-1.356	-0.741	-0.885
H9	-3.318	0.541	0.000
H10	-2.232	1.618	0.885
H11	-2.232	1.618	-0.885

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4152	1.1974	1.2061	2.4050	3.6757	2.6562	2.6562	4.5119	3.9619	3.9619
O2	1.4152		2.1790	2.2432	1.4490	2.3639	2.0779	2.0779	3.3184	2.6231	2.6231
O3	1.1974	2.1790		2.1763	3.4638	4.5416	3.7621	3.7621	5.4841	4.6785	4.6785
O4	1.2061	2.2432	2.1763		2.5778	4.0630	2.5272	2.5272	4.6737	4.4972	4.4972
C5	2.4050	1.4490	3.4638	2.5778		1.5135	1.0893	1.0893	2.1353	2.1598	2.1598
C6	3.6757	2.3639	4.5416	4.0630	1.5135		2.1718	2.1718	1.0903	1.0891	1.0891
H7	2.6562	2.0779	3.7621	2.5272	1.0893	2.1718		1.7690	2.5052	2.5166	3.0763
H8	2.6562	2.0779	3.7621	2.5272	1.0893	2.1718	1.7690		2.5052	3.0763	2.5166
H9	4.5119	3.3184	5.4841	4.6737	2.1353	1.0903	2.5052	2.5052		1.7675	1.7675
H10	3.9619	2.6231	4.6785	4.4972	2.1598	1.0891	2.5166	3.0763	1.7675		1.7694
H11	3.9619	2.6231	4.6785	4.4972	2.1598	1.0891	3.0763	2.5166	1.7675	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	114.200	O2	N1	O3	112.763
O2	N1	O4	117.463	O2	C5	C6	105.846
O2	C5	H7	109.074	O2	C5	H8	109.074
O3	N1	O4	129.774	C5	C6	H9	109.107
C5	C6	H10	111.124	C5	C6	H11	111.124
C6	C5	H7	112.084	C6	C5	H8	112.084
H7	C5	H8	108.585	H9	C6	H10	108.381
H9	C6	H11	108.381	H10	C6	H11	108.645

All results from a given calculation for C₂H₅NO₃ (Nitric acid, ethyl ester)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	N	0.448
2	O	-0.221
3	O	-0.226
4	O	-0.255
5	C	0.018
6	C	-0.283
7	H	0.101
8	H	0.101
9	H	0.100
10	H	0.108
11	H	0.108

	x	y	z	Total
	-3.377	0.243	0.000	3.386
CHELPG
AIM
ESP

	x	y	z
x	9.006	-0.271	0.000
y	-0.271	6.869	0.000
z	0.000	0.000	4.845

<r²>	178.908
(<r²>)^1/2	13.376

All results from a given calculation for C2H5NO3 (Nitric acid, ethyl ester)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₅NO₃ (Nitric acid, ethyl ester)